NP-MRD: Showing NP-Card for (2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate (NP0293017)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 00:48:56 UTC

Updated at

2022-09-10 00:48:56 UTC

NP-MRD ID

NP0293017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate

Description

Nonagalloylglucose belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. (2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate is found in Paeonia lactiflora and Rhus chinensis. Based on a literature review very few articles have been published on nonagalloylglucose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202492D          

111119  0  0  1  0            999 V2000
    2.7907   -0.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0488    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589    2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7694    4.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    5.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743    3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    3.6237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2048    4.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    4.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    6.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    7.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    7.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    8.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    7.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    3.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    3.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    5.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    5.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    3.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9453    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    5.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    2.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    4.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    4.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    6.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    6.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    7.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    6.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    7.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962   -1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
 29 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 57 65  1  0  0  0  0
 53 66  1  6  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 68 76  1  0  0  0  0
 53 77  1  0  0  0  0
 77 78  1  1  0  0  0
 78 79  1  0  0  0  0
 77 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  2  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 83 91  1  0  0  0  0
 77 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  2  0  0  0  0
 98 99  1  0  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 94102  1  0  0  0  0
  2103  1  0  0  0  0
103104  2  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
105107  2  0  0  0  0
107108  1  0  0  0  0
107109  1  0  0  0  0
109110  1  0  0  0  0
109111  2  0  0  0  0
103111  1  0  0  0  0
M  END

     RDKit          3D

159167  0  0  0  0  0  0  0  0999 V2000
    3.2908    0.6692    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.0953    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.1024    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.6605    0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0617    1.1058   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    0.4466   -1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    2.3892   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.1604   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.9658   -2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    2.5244   -3.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    3.1155   -4.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.7115   -6.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    4.2101   -4.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    4.8256   -5.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    4.6830   -3.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    5.7639   -3.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    4.0701   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    1.9717    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    2.8355    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    2.5431    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    1.9177    3.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.5423    4.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    1.8140    5.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    3.8829    4.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.5175    5.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    4.5782    3.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    5.9393    3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.9035    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    0.1936    0.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6564    1.1210   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.8374   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    1.4259   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    2.9503   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    3.7237   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    4.7707   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386    5.5058    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    5.0558   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    6.1043   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    4.3041   -2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    4.5780   -3.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    3.2774   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    0.2768    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -0.4154    2.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    0.9713    2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.1129    4.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    1.6887    5.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    1.7925    6.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    2.1672    4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    2.7472    5.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    2.0631    3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    2.5583    2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.4726    2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -1.3261    0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0587   -1.7895   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -2.9286   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -3.9373   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -3.2444   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -4.5525   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -4.9673   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -6.3191   -2.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -4.0408   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -4.4943   -3.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -2.7332   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -1.8041   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -2.3516   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -2.0174    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.5326    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -2.9610    2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -3.5170    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -4.4946    3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -4.9737    3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -5.0233    4.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -6.0213    4.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -4.5545    4.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -5.1072    5.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -3.5606    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.7138   -0.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5514   -1.0374   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -1.0086    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -1.2792   -2.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.4583   -3.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -1.9098   -3.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.1731   -4.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.1987   -5.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.0549   -6.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.0876   -7.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.8775   -7.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.7277   -8.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.8448   -6.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.6681   -6.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.9899   -4.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -3.1263   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -3.5187   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.2889   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -5.5375   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -6.6885   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -7.8995   -1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -6.6409    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -7.8163    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -5.4354    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -5.4080    2.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -4.3057    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -0.8523    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -0.8171    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -1.4674    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -1.4003    2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -2.1886    3.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632   -2.8347    4.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.2254    3.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.9308    5.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.5710    3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    1.7046   -3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    1.9477   -6.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    4.5060   -6.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    6.2271   -4.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    4.4763   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    0.8303    3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    2.1285    6.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    5.4910    5.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    6.4169    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    4.5230    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    3.6061    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    5.3345    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    6.6419   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    5.3299   -3.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    2.6737   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    0.7591    4.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.4552    6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    2.8298    6.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938    2.9756    3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    1.3972    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -5.3609   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -6.9971   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6575   -5.4634   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -2.0723   -2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -1.2999   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -3.0858    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -4.5635    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -6.3858    4.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -5.8291    5.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -3.2436    3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -1.7877   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -0.1876   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.8394    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.3410   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -0.9773   -8.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.5992   -8.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.6247   -5.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -0.9588   -4.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -5.6711   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -7.9547   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -8.6868    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -6.2179    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600   -3.4294    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -0.2633    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331   -1.8768    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -3.3382    5.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -3.0103    5.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.5877    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
 79 78  1  0
 78 77  1  0
 77 80  1  6
 80 81  1  0
 81 82  2  0
 81 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  2  0
 77 92  1  0
 92 93  2  0
 92 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 96 98  2  0
 98 99  1  0
 98100  1  0
100101  1  0
100102  2  0
 77 53  1  0
 53 54  1  6
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 53 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 70 72  2  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  2  0
 53 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 29  4  1  0
  4  3  1  1
  3  2  1  0
  2  1  2  0
  2103  1  0
103104  2  0
104105  1  0
105106  1  0
105107  2  0
107108  1  0
107109  1  0
109110  1  0
109111  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 91 83  1  0
102 94  1  0
 65 57  1  0
 76 68  1  0
 41 33  1  0
 52 44  1  0
111103  1  0
 17  9  1  0
 28 20  1  0
 79144  1  0
 78142  1  0
 78143  1  0
 84145  1  0
 86146  1  0
 88147  1  0
 90148  1  0
 91149  1  0
 95150  1  0
 97151  1  0
 99152  1  0
101153  1  0
102154  1  0
 58132  1  0
 60133  1  0
 62134  1  0
 64135  1  0
 65136  1  0
 69137  1  0
 71138  1  0
 73139  1  0
 75140  1  0
 76141  1  0
 34122  1  0
 36123  1  0
 38124  1  0
 40125  1  0
 41126  1  0
 45127  1  0
 47128  1  0
 49129  1  0
 51130  1  0
 52131  1  0
104155  1  0
106156  1  0
108157  1  0
110158  1  0
111159  1  0
 10112  1  0
 12113  1  0
 14114  1  0
 16115  1  0
 17116  1  0
 21117  1  0
 23118  1  0
 25119  1  0
 27120  1  0
 28121  1  0
M  END


  Mrv1652309102202492D          

111119  0  0  1  0            999 V2000
    2.7907   -0.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0488    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589    2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7694    4.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    5.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743    3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    3.6237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2048    4.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    4.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    6.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    7.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    7.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    8.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    7.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    3.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    3.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    5.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    5.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    3.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9453    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    5.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    2.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    4.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    4.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    6.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    6.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    7.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    6.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    7.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962   -1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
 29 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 57 65  1  0  0  0  0
 53 66  1  6  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 68 76  1  0  0  0  0
 53 77  1  0  0  0  0
 77 78  1  1  0  0  0
 78 79  1  0  0  0  0
 77 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  2  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 83 91  1  0  0  0  0
 77 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  2  0  0  0  0
 98 99  1  0  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 94102  1  0  0  0  0
  2103  1  0  0  0  0
103104  2  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
105107  2  0  0  0  0
107108  1  0  0  0  0
107109  1  0  0  0  0
109110  1  0  0  0  0
109111  2  0  0  0  0
103111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C69H48O42/c70-19-66(57(99)21-3-31(73)49(91)32(74)4-21,108-62(104)25-11-39(81)53(95)40(82)12-25)68(59(101)23-7-35(77)51(93)36(78)8-23,110-64(106)27-15-43(85)55(97)44(86)16-27)69(60(102)24-9-37(79)52(94)38(80)10-24,111-65(107)28-17-45(87)56(98)46(88)18-28)67(58(100)22-5-33(75)50(92)34(76)6-22,109-63(105)26-13-41(83)54(96)42(84)14-26)61(103)47(89)20-1-29(71)48(90)30(72)2-20/h1-18,70-88,90-98H,19H2/t66-,67-,68+,69+/m0/s1

> <INCHI_KEY>
GCTQKIHMURRLCN-FPNCMRKBSA-N

> <FORMULA>
C69H48O42

> <MOLECULAR_WEIGHT>
1549.101

> <EXACT_MASS>
1548.162015586

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
136.3161974592183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
28

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
6.412317358666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
7.005180575013696

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606175673737443

> <JCHEM_PKA_STRONGEST_BASIC>
-6.711595464463561

> <JCHEM_POLAR_SURFACE_AREA>
774.0600000000004

> <JCHEM_REFRACTIVITY>
360.0474999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       5.260  -1.275   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.509  -0.076   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.592   1.875   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.620   3.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.421   2.314   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.883   1.619   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.761   0.914   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.082   0.853   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.805  -0.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.139  -1.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.139  -2.848   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.331  -4.118   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.805  -3.618   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.733  -5.231   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.471  -2.848   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.083  -3.674   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.471  -1.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.170   3.855   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.798   4.524   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.637   3.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.845   4.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.277   3.668   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.936   3.914   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.500   2.145   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.080   1.616   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.292   1.190   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.650   0.199   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.860   1.758   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.188   5.871   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.898   7.684   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.224   9.092   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.906  10.749   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.236   7.538   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.425   8.517   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.867   7.977   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.124   9.033   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.121   6.459   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.717   7.125   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.500   5.530   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.331   3.731   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.490   6.019   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.943   4.680   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.304   4.506   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.404   3.717   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.956   2.244   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.456   1.896   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.312   0.696   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.404   3.021   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.054   2.199   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.852   4.494   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.828   3.864   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.352   4.842   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.879   6.922   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.952   7.888   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.389   8.932   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.482   9.052   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.988  10.558   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.843  11.588   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.163  13.094   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.185  14.403   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.627  13.571   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.001  15.130   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.772  12.541   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.232  13.210   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.452  11.034   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.501   6.651   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.239   5.245   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.835   6.678   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.426   6.056   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.816   6.966   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.330   6.137   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.650   8.497   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.953   9.838   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       0.542   9.143   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.666  10.919   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.002   8.209   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.334   7.648   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.584   9.443   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       3.212  11.048   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.936   7.839   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       4.957   6.016   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       3.316   5.604   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       6.077   4.825   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       7.446   5.530   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.741   4.696   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      10.658   5.233   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       8.667   3.158   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       9.948   2.498   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       7.298   2.453   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       7.123   0.776   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       6.003   3.287   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.608   7.474   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       0.023   7.279   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       1.194   9.241   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -0.293   9.640   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -0.691  11.128   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      -2.044  12.087   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       0.399  12.216   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -0.513  13.634   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       1.886  11.817   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       2.020  13.700   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       2.284  10.329   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       8.340  -0.952   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       9.863  -0.729   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      10.818  -1.937   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      12.277  -2.631   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      10.250  -3.368   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      11.076  -4.773   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0       8.726  -3.591   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0       8.062  -5.313   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       7.771  -2.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  103                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18   29                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29    4   30   42   53                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   29   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
CONECT   53   29   54   66   77                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   57                                                       
CONECT   66   53   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   76                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   68                                                       
CONECT   77   53   78   80   92                                             
CONECT   78   77   79                                                       
CONECT   79   78                                                            
CONECT   80   77   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   91                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   83                                                       
CONECT   92   77   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95  102                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100   94                                                       
CONECT  103    2  104  111                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109  103                                                       
MASTER        0    0    0    0    0    0    0    0  111    0  238    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₄₈O₄₂

Average Mass

1549.1010 Da

Monoisotopic Mass

1548.16202 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(=O)C(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C69H48O42/c70-19-66(57(99)21-3-31(73)49(91)32(74)4-21,108-62(104)25-11-39(81)53(95)40(82)12-25)68(59(101)23-7-35(77)51(93)36(78)8-23,110-64(106)27-15-43(85)55(97)44(86)16-27)69(60(102)24-9-37(79)52(94)38(80)10-24,111-65(107)28-17-45(87)56(98)46(88)18-28)67(58(100)22-5-33(75)50(92)34(76)6-22,109-63(105)26-13-41(83)54(96)42(84)14-26)61(103)47(89)20-1-29(71)48(90)30(72)2-20/h1-18,70-88,90-98H,19H2/t66-,67-,68+,69+/m0/s1

InChI Key

GCTQKIHMURRLCN-FPNCMRKBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paeonia lactiflora	LOTUS Database	35616633
Rhus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Dibenzylbutane lignan skeleton
Norlignan skeleton
Heptose monosaccharide
Alkyl-phenylketone
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Butyrophenone
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Fatty alcohol
Phenylketone
Pyrogallol derivative
Benzoyl
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-diketone
Monocyclic benzene moiety
Fatty acyl
Beta-hydroxy ketone
Benzenoid
Monosaccharide
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53831489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate (NP0293017)

MOL for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

PDB for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

Structure for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0293017 ((2r,3r,4s,5s)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-1,7-bis(3,4,5-trihydroxyphenyl)heptan-4-yl 3,4,5-trihydroxybenzoate)